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CsTl(InI4)2

Alexandria ALEX

Alex-ID: agm066735757 · Space group: P-1 (#2)

Basic Information

Formula
CsTl(InI4)2
Alex-ID
agm066735757
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
622.31
ų
Cell a
8.7630
Å
Cell b
8.8618
Å
Cell c
9.7790
Å
α angle
76.04
°
β angle
74.47
°
γ angle
59.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTl(InI4)2
Cs
1.00 · 8.3%
Tl
1.00 · 8.3%
In
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-0.7217
eV/atom
Corrected total energy
-29.8237
eV
Raw total energy
-29.8237
eV

Electronic Structure

Indirect band gap
1.9685
eV
Direct band gap
2.0053
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

TlInI4 CsInI4

Computed at

2025-02-03 23:19:55

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm066735757).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm066735757
data_agm066735757
_cell_length_a     8.76304
_cell_length_b     8.86176
_cell_length_c     9.77901
_cell_angle_alpha  76.03885
_cell_angle_beta   74.46593
_cell_angle_gamma  59.01282
_cell_volume       622.30581
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  In1 In 0.21605 0.20079 0.31316 1.00000
  In2 In 0.78395 0.79921 0.68684 1.00000
  I1 I 0.16542 0.17822 0.60373 1.00000
  I2 I 0.39094 0.87123 0.21686 1.00000
  I3 I 0.83458 0.82178 0.39627 1.00000
  I4 I 0.41382 0.37868 0.19553 1.00000
  I5 I 0.58618 0.62132 0.80447 1.00000
  I6 I 0.88896 0.38283 0.21437 1.00000
  I7 I 0.11104 0.61717 0.78563 1.00000
  I8 I 0.60906 0.12877 0.78314 1.00000
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